4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C9H10N4OS — CID 782156

IUPAC4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChIKeyLIXZCJPZWGBBKO-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.33
Rot. Bonds2

About 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 782156) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID782156
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChIKeyLIXZCJPZWGBBKO-UHFFFAOYSA-N
XLogP1.33
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiol
CID 689101
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854615
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
3-(4-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6868326
2-(2-Methoxyphenyl)[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
CID 8034918
4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 883478

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 782156) is 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LIXZCJPZWGBBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-14-7-5-3-2-4-6(7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15).
What are the key properties of 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 222.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 782156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).